کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1802750 | 1024603 | 2009 | 4 صفحه PDF | دانلود رایگان |
Through first-principles total-energy calculations, the effect of H-impurity on the magnetic properties of Co-doped ZnO is studied. Instead of an antibonding location, a bond-centered location of Co–O is the most stable location for isolated H in Co-doped ZnO with a strong bond with oxygen which results in the Co neighbor displaced from the host site to form a Co dimer with the other Co. At the most stable position, due to the strong hybridization between the H-impurity states and the Co 3d3d-t2gt2g minority spin states at the Fermi level in the gap, H-impurity can mediate a strong short-ranged and long-ranged ferromagnetic spin–spin interaction between neighboring Co atoms. Results based on first-principles total-energy calculations show that H-impurity is a very effective agent that can make Co-doped ZnO process high-temperature ferromagnetism.
Journal: Journal of Magnetism and Magnetic Materials - Volume 321, Issue 20, October 2009, Pages 3507–3510